5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile

C17H20N4O — CID 99851194

IUPAC5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CC[C@H]3[C@@H](CCC(=O)N3C3CC3)C2)cn1
InChIInChI=1S/C17H20N4O/c18-9-13-2-3-15(10-19-13)20-8-7-16-12(11-20)1-6-17(22)21(16)14-4-5-14/h2-3,10,12,14,16H,1,4-8,11H2/t12-,16-/m0/s1
InChIKeyKNMDCVHUHAWNJU-LRDDRELGSA-N
MW296.37 g/mol
LogP1.93
Rot. Bonds2

About 5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile

5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile (PubChem CID 99851194) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile
PubChem CID99851194
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CC[C@H]3[C@@H](CCC(=O)N3C3CC3)C2)cn1
InChIInChI=1S/C17H20N4O/c18-9-13-2-3-15(10-19-13)20-8-7-16-12(11-20)1-6-17(22)21(16)14-4-5-14/h2-3,10,12,14,16H,1,4-8,11H2/t12-,16-/m0/s1
InChIKeyKNMDCVHUHAWNJU-LRDDRELGSA-N
XLogP1.93
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

5-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile
CID 86782096
4-[(4aR,8aR)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 97067599
5-(4-methylpiperidin-1-yl)pyridine-2-carbonitrile
CID 79839657
(4aS,8aS)-6-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 98891047
5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 97120528
5-[4-(2-aminoethyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 115490407
fluoromethane;5-(4-piperidin-1-ylpiperidin-1-yl)pyridine-2-carbonitrile
CID 169148651
5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile
CID 115870405
5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 127616544
5-[(3S)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile
CID 104977608
5-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-2-carbonitrile
CID 97119042
5-(3,5-dimethylpiperidin-1-yl)pyridine-2-carbonitrile
CID 79839099

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile (CID 99851194) is 5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile is N#Cc1ccc(N2CC[C@H]3[C@@H](CCC(=O)N3C3CC3)C2)cn1.
What is the InChIKey of 5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile?
The InChIKey is KNMDCVHUHAWNJU-LRDDRELGSA-N. The full InChI is InChI=1S/C17H20N4O/c18-9-13-2-3-15(10-19-13)20-8-7-16-12(11-20)1-6-17(22)21(16)14-4-5-14/h2-3,10,12,14,16H,1,4-8,11H2/t12-,16-/m0/s1.
What are the key properties of 5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile?
5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,8aS)-1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 99851194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).